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Iron in PDB 4uh1: Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine

Enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine

All present enzymatic activity of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh1 was solved by H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.75 / 1.80
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 52.155, 111.099, 164.099, 90.00, 90.00, 90.00
R / Rfree (%) 19.959 / 23.362

Other elements in 4uh1:

The structure of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Iron Binding Sites:

The binding sites of Iron atom in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine (pdb code 4uh1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine, PDB code: 4uh1:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in 4uh1

Go back to Iron Binding Sites List in 4uh1
Iron binding site 1 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe750

b:24.3
occ:1.00
 FE A:HEM750 0.0 24.3 1.0
ND A:HEM750 2.0 25.4 1.0
NA A:HEM750 2.0 27.3 1.0
NC A:HEM750 2.0 24.3 1.0
NB A:HEM750 2.1 26.8 1.0
SG A:CYS415 2.5 23.1 1.0
C1D A:HEM750 3.0 24.0 1.0
C4D A:HEM750 3.0 24.7 1.0
C1A A:HEM750 3.0 25.1 1.0
C1C A:HEM750 3.0 25.2 1.0
C4B A:HEM750 3.0 26.0 1.0
C4A A:HEM750 3.0 26.8 1.0
C4C A:HEM750 3.0 24.6 1.0
C1B A:HEM750 3.0 26.9 1.0
CHC A:HEM750 3.4 25.2 1.0
CHD A:HEM750 3.4 24.0 1.0
CHA A:HEM750 3.4 24.9 1.0
CHB A:HEM750 3.5 26.0 1.0
CB A:CYS415 3.5 22.1 1.0
C03 A:EXI800 4.0 10.9 1.0
C04 A:EXI800 4.0 12.6 1.0
C2A A:HEM750 4.2 26.7 1.0
C3A A:HEM750 4.2 26.2 1.0
C07 A:EXI800 4.2 12.9 1.0
C2C A:HEM750 4.2 24.6 1.0
C3C A:HEM750 4.2 24.0 1.0
C2D A:HEM750 4.2 24.6 1.0
C3D A:HEM750 4.3 25.4 1.0
CA A:CYS415 4.3 22.0 1.0
C2B A:HEM750 4.3 26.6 1.0
C3B A:HEM750 4.3 26.1 1.0
NE1 A:TRP409 4.4 23.3 1.0
C02 A:EXI800 4.6 11.6 1.0
C05 A:EXI800 4.7 13.0 1.0
N A:GLY417 4.9 23.5 1.0
C A:CYS415 5.0 22.0 1.0

Iron binding site 2 out of 2 in 4uh1

Go back to Iron Binding Sites List in 4uh1
Iron binding site 2 out of 2 in the Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Rat Neuronal Nitric Oxide Synthase Heme Domain in Complex with N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl) Ethyl)Pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Fe750

b:22.0
occ:1.00
 FE B:HEM750 0.0 22.0 1.0
ND B:HEM750 1.9 23.1 1.0
NA B:HEM750 2.0 24.5 1.0
NC B:HEM750 2.0 22.0 1.0
NB B:HEM750 2.0 23.3 1.0
SG B:CYS415 2.5 20.7 1.0
C4D B:HEM750 2.9 22.8 1.0
C1D B:HEM750 2.9 22.4 1.0
C1A B:HEM750 3.0 22.9 1.0
C4B B:HEM750 3.0 23.4 1.0
C1C B:HEM750 3.0 21.6 1.0
C4C B:HEM750 3.0 21.6 1.0
C1B B:HEM750 3.0 24.2 1.0
C4A B:HEM750 3.1 23.7 1.0
CHA B:HEM750 3.3 23.1 1.0
CHC B:HEM750 3.4 22.2 1.0
CHD B:HEM750 3.4 22.0 1.0
CB B:CYS415 3.5 20.8 1.0
CHB B:HEM750 3.5 23.7 1.0
C03 B:EXI800 4.1 22.9 1.0
C04 B:EXI800 4.1 22.8 1.0
C2D B:HEM750 4.2 23.2 1.0
C2A B:HEM750 4.2 23.8 1.0
C3C B:HEM750 4.2 21.5 1.0
C2C B:HEM750 4.2 21.3 1.0
C3D B:HEM750 4.2 23.9 1.0
C3A B:HEM750 4.3 23.9 1.0
C2B B:HEM750 4.3 24.9 1.0
C3B B:HEM750 4.3 24.9 1.0
C07 B:EXI800 4.3 22.9 1.0
CA B:CYS415 4.3 20.9 1.0
NE1 B:TRP409 4.4 19.1 1.0
C02 B:EXI800 4.6 24.1 1.0
N B:GLY417 4.9 20.8 1.0
C05 B:EXI800 4.9 23.8 1.0
C B:CYS415 5.0 21.0 1.0

Reference:

S.Kang, H.Li, W.Tang, P.Martasek, L.J.Roman, T.L.Poulos, R.B.Silverman. 2-Aminopyridines with A Truncated Side Chain to Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J.Med.Chem. V. 58 5548 2015.
ISSN: ISSN 0022-2623
PubMed: 26120733
DOI: 10.1021/ACS.JMEDCHEM.5B00573
Page generated: Mon Aug 5 13:25:51 2024

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